CID 33007

25459-12-5

Structural Information

Molecular Formula
C8H13N3O4S
SMILES
CCS(=O)(=O)CCN1C=C(N=C1C)[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
InChIKey
GHJQUSZGINOURI-UHFFFAOYSA-N
Compound name
1-(2-ethylsulfonylethyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

247.06268 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06996 152.3
[M+Na]+ 270.05190 161.0
[M-H]- 246.05540 154.3
[M+NH4]+ 265.09650 168.7
[M+K]+ 286.02584 154.7
[M+H-H2O]+ 230.05994 150.4
[M+HCOO]- 292.06088 170.3
[M+CH3COO]- 306.07653 183.5
[M+Na-2H]- 268.03735 157.2
[M]+ 247.06213 155.2
[M]- 247.06323 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe